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Home> Hot Product Listed M   > methyl (2e,4z)-2-ethyl-6,6-dimethylhepta-2,4-dienoate
52-90-4 structure

methyl (2e,4z)-2-ethyl-6,6-dimethylhepta-2,4-dienoate

CAS No.:52-90-4
Molecular Weight:121.15818
Molecular Formula:C21H22N6O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChkey
XUJNEKJLAYXESH-UHFFFAOYSA-N
Canonical Smiles
C(C(C(=O)O)N)S
Isomers Smiles
C([C@@H](C(=O)O)N)S
Properties
Melting Point
220℃
Refractive Index
8.8 ° (C=8, 1mol/L HCl)
Alpha
8.75 o (C=12, 2N HCL)
HS Code
29309012
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26;S37/39
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10_100 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Wacker Chemie AG 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:121.15818g/mol
  • Molecular Formula:C21H22N6O2
  • XLogP3-AA:_2.5
  • Exact Mass:121.019749
  • Monoisotopic Mass:121.019749
  • Complexity:75.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:64.3
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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